Detailed information for compound 350400

Basic information

Technical information
  • TDR Targets ID: 350400
  • Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d ]pyrimidin-6-yl)phenoxy]-N-(6-methylpyridin-2 -yl)acetamide
  • MW: 475.54 | Formula: C26H29N5O4
  • H donors: 2 H acceptors: 4 LogP: 3.92 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1c2cc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1cccc(n1)C
  • InChi: 1S/C26H29N5O4/c1-4-13-30-21-15-20(28-24(21)25(33)31(14-5-2)26(30)34)18-9-11-19(12-10-18)35-16-23(32)29-22-8-6-7-17(3)27-22/h6-12,15,28H,4-5,13-14,16H2,1-3H3,(H,27,29,32)
  • InChiKey: AHSGEPOFFJWAOX-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(6-methyl-2-pyridyl)acetamide
  • 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(6-methylpyridin-2-yl)ethanamide
  • 2-[4-(2,4-diketo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(6-methyl-2-pyridyl)acetamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.5582 1
Toxoplasma gondii lactate dehydrogenase LDH1 0.0145 1 0.5
Leishmania major cytosolic malate dehydrogenase 0.0109 0.5582 0.4382
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0109 0.5582 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.5582 1
Schistosoma mansoni L-lactate dehydrogenase 0.0145 1 1
Plasmodium vivax lactate dehydrogenase 0.0145 1 1
Loa Loa (eye worm) hypothetical protein 0.0145 1 1
Loa Loa (eye worm) malate dehydrogenase 0.0109 0.5582 0.1755
Schistosoma mansoni malate dehydrogenase 0.0109 0.5582 0.4382
Echinococcus granulosus lactate dehydrogenase a 0.0145 1 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0109 0.5582 0.5582
Plasmodium falciparum L-lactate dehydrogenase 0.0145 1 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.0109 0.5582 1
Echinococcus multilocularis malate dehydrogenase 0.0102 0.4642 0.4642
Echinococcus granulosus lactate dehydrogenase protein 0.0145 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.5582 1
Plasmodium vivax malate dehydrogenase, putative 0.0145 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.5582 1
Mycobacterium ulcerans malate dehydrogenase 0.0109 0.5582 0.5
Plasmodium falciparum malate dehydrogenase 0.0145 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.5582 1
Echinococcus granulosus malate dehydrogenase 0.0102 0.4642 0.4642
Schistosoma mansoni malate dehydrogenase 0.0109 0.5582 0.4382
Entamoeba histolytica malate dehydrogenase, putative 0.0145 1 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0145 1 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0145 1 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0109 0.5582 0.5582
Leishmania major malate dehydrogenase 0.0102 0.4642 0.3186
Trypanosoma brucei glycosomal malate dehydrogenase 0.0102 0.4642 0.7271
Trypanosoma cruzi malate dehydrogenase, putative 0.0102 0.4642 0.7271
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.5582 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.5582 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0145 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0109 0.5582 1
Toxoplasma gondii lactate dehydrogenase LDH2 0.0145 1 0.5
Toxoplasma gondii malate dehydrogenase MDH 0.0145 1 0.5
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0109 0.5582 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0102 0.4642 0.7271
Echinococcus multilocularis lactate dehydrogenase a 0.0145 1 1
Echinococcus granulosus lactate dehydrogenase a 0.0145 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.5582 1
Echinococcus granulosus malate dehydrogenase 0.0102 0.4642 0.4642
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0102 0.4642 0.7271
Echinococcus multilocularis lactate dehydrogenase protein 0.0145 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.5582 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.5582 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0109 0.5582 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0109 0.5582 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0109 0.5582 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0081 0.2137 0.3282
Schistosoma mansoni malate dehydrogenase 0.0102 0.4642 0.3186
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0102 0.4642 0.7271
Schistosoma mansoni malate dehydrogenase 0.0145 1 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0109 0.5582 0.5582
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0109 0.5582 1
Echinococcus multilocularis malate dehydrogenase 0.0102 0.4642 0.4642
Giardia lamblia Malate dehydrogenase 0.0109 0.5582 0.5
Leishmania major glycosomal malate dehydrogenase 0.0102 0.4642 0.3186
Leishmania major malate dehydrogenase, putative 0.0145 1 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0145 1 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0109 0.5582 0.1755
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.5582 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0109 0.5582 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0109 0.5582 0.5582
Leishmania major mitochondrial malate dehydrogenase 0.0102 0.4642 0.3186
Echinococcus multilocularis lactate dehydrogenase a 0.0145 1 1
Chlamydia trachomatis malate dehydrogenase 0.0109 0.5582 0.5
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0102 0.4642 0.7271

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 20 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HeLa cells at 0.01 uM ChEMBL. 16392813
Inhibition (binding) = 20 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HeLa cells at 0.01 uM ChEMBL. 16392813
Inhibition (binding) = 45 % Displacement of [3H]ZM241385 from recombinant human adenosine A2A receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 45 % Displacement of [3H]ZM241385 from recombinant human adenosine A2A receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 68 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813
Inhibition (binding) = 68 % Displacement of [3H]DPCPX from recombinant human adenosine A2B receptor expressed in HEK293 cells at 0.1 uM ChEMBL. 16392813

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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